(1R)-6-(4-butylphenoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-(4-butylphenoxy)-1-hydroxyhex-3-ynyl]oxolan-2-yl]oxolan-2-yl]hex-3-yn-1-ol

C40H54O6 — CID 44581548

IUPAC(1R)-6-(4-butylphenoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-(4-butylphenoxy)-1-hydroxyhex-3-ynyl]oxolan-2-yl]oxolan-2-yl]hex-3-yn-1-ol
SMILESCCCCC1=CC=C(C=C1)OCCC#CC[C@H]([C@H]2CC[C@@H](O2)[C@H]3CC[C@@H](O3)[C@@H](CC#CCCOC4=CC=C(C=C4)CCCC)O)O
InChIInChI=1S/C40H54O6/c1-3-5-13-31-17-21-33(22-18-31)43-29-11-7-9-15-35(41)37-25-27-39(45-37)40-28-26-38(46-40)36(42)16-10-8-12-30-44-34-23-19-32(20-24-34)14-6-4-2/h17-24,35-42H,3-6,11-16,25-30H2,1-2H3/t35-,36-,37-,38-,39-,40-/m1/s1
InChIKeyMDEULAGRCKIUHD-ZNAXKYJTSA-N
MW630.90 g/mol
LogP9.00
Rot. Bonds17

About (1R)-6-(4-butylphenoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-(4-butylphenoxy)-1-hydroxyhex-3-ynyl]oxolan-2-yl]oxolan-2-yl]hex-3-yn-1-ol

(1R)-6-(4-butylphenoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-(4-butylphenoxy)-1-hydroxyhex-3-ynyl]oxolan-2-yl]oxolan-2-yl]hex-3-yn-1-ol (PubChem CID 44581548) has the molecular formula C40H54O6 and a molecular weight of 630.90 g/mol. Its IUPAC name is (1R)-6-(4-butylphenoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-(4-butylphenoxy)-1-hydroxyhex-3-ynyl]oxolan-2-yl]oxolan-2-yl]hex-3-yn-1-ol.

Molecular Properties

Compound Name(1R)-6-(4-butylphenoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-(4-butylphenoxy)-1-hydroxyhex-3-ynyl]oxolan-2-yl]oxolan-2-yl]hex-3-yn-1-ol
PubChem CID44581548
Molecular FormulaC40H54O6
Molecular Weight630.90 g/mol
Exact Mass630.39
IUPAC Name(1R)-6-(4-butylphenoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-(4-butylphenoxy)-1-hydroxyhex-3-ynyl]oxolan-2-yl]oxolan-2-yl]hex-3-yn-1-ol
SMILESCCCCC1=CC=C(C=C1)OCCC#CC[C@H]([C@H]2CC[C@@H](O2)[C@H]3CC[C@@H](O3)[C@@H](CC#CCCOC4=CC=C(C=C4)CCCC)O)O
InChIInChI=1S/C40H54O6/c1-3-5-13-31-17-21-33(22-18-31)43-29-11-7-9-15-35(41)37-25-27-39(45-37)40-28-26-38(46-40)36(42)16-10-8-12-30-44-34-23-19-32(20-24-34)14-6-4-2/h17-24,35-42H,3-6,11-16,25-30H2,1-2H3/t35-,36-,37-,38-,39-,40-/m1/s1
InChIKeyMDEULAGRCKIUHD-ZNAXKYJTSA-N
XLogP9.00
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity877

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.90
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-6-(4-butylphenoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-(4-butylphenoxy)-1-hydroxyhex-3-ynyl]oxolan-2-yl]oxolan-2-yl]hex-3-yn-1-ol?
The IUPAC name of (1R)-6-(4-butylphenoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-(4-butylphenoxy)-1-hydroxyhex-3-ynyl]oxolan-2-yl]oxolan-2-yl]hex-3-yn-1-ol (CID 44581548) is (1R)-6-(4-butylphenoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-(4-butylphenoxy)-1-hydroxyhex-3-ynyl]oxolan-2-yl]oxolan-2-yl]hex-3-yn-1-ol.
What is the SMILES notation for (1R)-6-(4-butylphenoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-(4-butylphenoxy)-1-hydroxyhex-3-ynyl]oxolan-2-yl]oxolan-2-yl]hex-3-yn-1-ol?
The canonical SMILES for (1R)-6-(4-butylphenoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-(4-butylphenoxy)-1-hydroxyhex-3-ynyl]oxolan-2-yl]oxolan-2-yl]hex-3-yn-1-ol is CCCCC1=CC=C(C=C1)OCCC#CC[C@H]([C@H]2CC[C@@H](O2)[C@H]3CC[C@@H](O3)[C@@H](CC#CCCOC4=CC=C(C=C4)CCCC)O)O.
What is the InChIKey of (1R)-6-(4-butylphenoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-(4-butylphenoxy)-1-hydroxyhex-3-ynyl]oxolan-2-yl]oxolan-2-yl]hex-3-yn-1-ol?
The InChIKey is MDEULAGRCKIUHD-ZNAXKYJTSA-N. The full InChI is InChI=1S/C40H54O6/c1-3-5-13-31-17-21-33(22-18-31)43-29-11-7-9-15-35(41)37-25-27-39(45-37)40-28-26-38(46-40)36(42)16-10-8-12-30-44-34-23-19-32(20-24-34)14-6-4-2/h17-24,35-42H,3-6,11-16,25-30H2,1-2H3/t35-,36-,37-,38-,39-,40-/m1/s1.
What are the key properties of (1R)-6-(4-butylphenoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-(4-butylphenoxy)-1-hydroxyhex-3-ynyl]oxolan-2-yl]oxolan-2-yl]hex-3-yn-1-ol?
(1R)-6-(4-butylphenoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-(4-butylphenoxy)-1-hydroxyhex-3-ynyl]oxolan-2-yl]oxolan-2-yl]hex-3-yn-1-ol has a molecular weight of 630.90 g/mol, XLogP of 9.00, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-(4-butylphenoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-(4-butylphenoxy)-1-hydroxyhex-3-ynyl]oxolan-2-yl]oxolan-2-yl]hex-3-yn-1-ol is sourced from PubChem (CID 44581548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).